Overview
A Data Model represents the way data is structured in a set of data or a database, such as in Lab Booster’s data ocean.
The data model defines how the data ocean is connected to:
- The data input i.e. the ELN
- The data output i.e. DataLab the WebApp in which users can access data
Context
As of mid-2023, each market in Lab Booster has its own data model i.e. its own way to structure data.
This means that we are forced to build the connections between ELN/data ocean/DataLab at each new project.
Objective
Our aim is to have a common data model for all markets so that the connections between ELN and LIMS/data ocean/DataLab are built, once and for all.
The benefits this will bring includes
- Accelerated delivery of new projects
- Better performance
- Less maintenance
This page is divided two sections
- Entity-Relationship Diagram (ERD), which served as a basis to design the data model
- Data model
Entity-Relationship Diagram (ERD)
Data Models are generally based on a diagram or schema called Entity-Relationship Diagram defining
- Entities i.e. a definable object or concept within a system
- Relationships i.e. how entities are related to one another
Building the ERD is a preliminary step to designing the actual data model to ensure that all required entities and relationships are accurately defined and represented.
This section is split in two parts
- Entity-Relationship Diagram design
- ERD mapping with R&I workflows
Entity-Relationship Diagram design
Entity dictionary
| Entity | Definition | Example(s) |
|---|---|---|
| Experiment | A recording of a workflow performed in the lab by an operator at a given date to achieve an objective An Experiment includes
| Experiments created and recorded in the ELN Experiments created and recorded in LIMS Labware Experiments created and recorded in LIMS Agilab |
| Solvay User | A recording of the user that created the Experiment, including Solvay ID and email | |
| User Permissions | A setting determining what application options the user has access to | |
| Request | A recording of information provided by user requesting an Experiment A Request includes
| Requests for BioMatTech - Biodegradability testing include
|
| Planning | A recording of when the Experiment is supposed to be performed A Planning includes
| Planning in Novecare - Méréville Request & Results includes
|
| Activity | A group of Processes performed in the lab in a specific order | In Novecare - Méréville Request & Results, two Activities are found, Application and Testing |
| Process | A group of Process Steps performed in the lab in a specific order | In BatMat -Mecanosynthesis, the Mecanosynthesis Process is defined by several successive Process Steps
|
| Process Step | A recording of tasks performed in the lab, defined by its name and date A Process Step includes
A Process Step follows a Standard Operating Procedure (SOP) | In Aroma - Fermentation the Growth Process Step is defined by the date on which it is performed and includes
|
| Process End Product | The chemical output of a Process, defined by its name and date Process End Product characteristics include composition, aspect, mass and/or volume... A Process End Product can be registered as a new Ingredient for other Formulation (Batch) or Process Steps | In Novecare - Méréville Formulation Recipe, the Process End Product of the Process Step "Formulation" is a formulation |
| Ingredient | A chemical product, defined by its name and unique ID and recorded in an inventory Ingredient characteristics include date, batch number, supplier, physical state (liquid/solid), density, color... An Ingredient can be:
| |
| Formulation | A combination of chemical products defined by the Ingredients, the Ingredients target proportions and its name Formulation characteristics include total number of chemical products, target concentration, target volume, calculated density... | |
| Formulation Batch | A combination of chemical products defined by the Ingredients, the Ingredients actual proportions, its name, unique ID and date Formulation Batch characteristics include total number of chemical products, actual concentration, total volume, density, container (vessel, jar, bottle)... A Formulation Batch is a Formulation that has been created in the lab | |
| Sample | A part of a substance or component that is taken from the whole substance or component, defined by its name, unique ID and date A Sample can come from
A Sample can be used for
See Step Sample for Samples taken during a Process Step | |
| Step Sample | A part of a substance or component that is taken from the whole substance or component in relation to a Process Step, defined by its name and date A Step Sample can be
| |
| Sample Test Plan | A Planning defined for a set of Samples, defined by its name and the timing The Sample Test Plan characteristics include total number of Samples, Tests to perform ... A Sample Test Plan can apply in the context of
| |
| Test Group | A group of Tests performed on the same Sample | |
| Test | A measure of Sample behavipr when a procedure is carried out | |
| Measure | A property that can be measured A Measure can serve both a
| |
| Conditions | A variable or setting defined by the operator for a Test and affecting its Result | |
| Results | The outcome of a Test performed on a Sample in specified Conditions Results can take the form of
| |
| Results Series | A set of Results, obtained at different time intervals, for a Test performed in the same Conditions on the same Sample | |
| Aggregated Result | A Result obtained by aggregating Results from several Tests | |
| Process Ingredient | Ferulic Acid is a Process Ingredient in the Biocinversion Process for Fermentation Activity | |
| Process Sample | Samples taken during the Growth Process of the fermentation Activity | |
| Process End-product | Vanillin is an End-Product of the Process Bioconversion of the fermentation Activity | |
| Formulation | Formulation ABC = 1,2- Dibromoethane - 89% + Rhodacal 60 - 5% + Rhodasurf L-20 - 6% | |
| Formulation Batch | Formulation ABC Batch xxxx = 1,2- Dibromoethane Batch xxxx Sigma Aldrich - 89.1% + Rhodacal 60 Batch xxxx - 5.2% + Rhodasurf L-20 Batch xxxx- 5.7% | |
| Ingredient | Rhodasurf L-20 Batch SP4D26X01 100% active received 08/06/23 | |
| Sample | Raw material: methanol from Sigma Aldrich Formulation sample: combination of solvent, active ingredient and other additives Synthesized product: latex | |
| Test group | Characterization tests | |
| Test | Conductivity test Viscosity test Paint application test | |
| Condition | Temperature/pressure at which experiment is carried out Solute concentration | |
| Result | pH = 8.4 Shear stress vs. Shear rate Pass/Fail | |
| Result Serie | Sample aging | |
| Measure | Temperature |
Relationships definition
One Experiment can have;
- One or more Samples;
- One or more Formulations;
A Formulation can have:
- One or more Ingredients;
- One or more Formulation Batches;
A Formulation Batch can have:
- One or more Ingredients;
A Lab Activity can:
- Have one or more Processes;
- One or more Samples;
- Be associated to only one Experiment;
A Sample can:
- only be part of a Formulation Batch;
- have one or more processes associated;
- be part of one or more processes;
A Process can:
- Have/use multiples Samples;
- Be a part of a group of processes used within a Sample;
A Formulation Batch can be associated to one or more Samples;
A Test Group can:
- Only be part of one Sample
- Have one or more Tests
A Test can:
- Only be part of one Test Group
- Have one or more Conditions
- Have one or more Result Series
A Condition can:
- Only be part of one Test;
- Have one or more Measures;
A Result Serie can:
- Only be part of one Test;
- Have one or more Results;
A Result can:
- Only be part of one Result Serie;
- Have one or more Measures
A Measure can be used both as a Condition as well as a Result;
Entity-Relationship Diagram
ERD mapping with R&I workflows (WIP)
Three types of R&I workflows were distinguished
- Formulation workflows
- Synthesis workflows
- Analysis workflows
This was done in order to ensure that the ERD defined accomodates all types of R&I workflows.
The mapping done for different workflows is summarized in the table below.
| GBU/F- R&I | Workflow name | Workflow type | Mapping status | Link to mapping | Documentation - Data capture |
|---|---|---|---|---|---|
| Novecare GBU | Seed Care Formulation | Formulation | Ongoing | Seed Care mapping | ELN template |
| Novecare GBU | Seed Care Request & Results | Formulation | Ongoing | Seed Care mapping | ELN template |
| Battery Platform | Mecanosynthesis | Synthesis | Done | Mecanosynthesis mapping | ELN template |
| Aroma Performance GBU | Fermentation | Synthesis | Done | Fermentation mapping | ELN spreadsheet mockup |
| BioMatTech Platform | Biodegradability | Analysis | Done | Biodegradability mapping | LIMS spreadsheet mockup |
| Specialty Polymers GBU | Analysis | Ongoing | |||
| Specialty Polymers GBU | Synthesis | To do | |||
| Novecare GBU | EP Coatings | Synthesis | To do | ||
| Novecare GBU | Agro | Formulation | To do | ||
| Novecare GBU | Paint Coatings | Formulation | To do | ||
| Corporate R&I | Solvent platform - Solubilization | To do | |||
| Corporate R&I | Analysis | To do | |||
| Green Hydrogen Platform | Conductivity | Analysis | To do |